4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase编号: 834747
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nc(no1)C)C1N(Cc2ccc(C(=O)Nc3snnc3)cc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1ccc(cc1)C(=O)Nc1cnns1
• InChI: InChI=1S/C18H20N6O2S/c1-12-20-18(26-22-12)15-4-2-3-9-24(15)11-13-5-7-14(8-6-13)17(25)21-16-10-19-23-27-16/h5-8,10,15H,2-4,9,11H2,1H3,(H,21,25)
• InChIKey: CJGCFSVTCYDQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC传统名: 4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• 别名: 4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.002389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1499116
• LogD (pH = 7.4): 2.3813987
• Log P: 2.4813054
• 摩尔折射率: 104.6595 cm^3
• 极化性: 38.253807 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5